1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(4-nitrophenyl)-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine

C113H93N7O4 — CID 158367114

IUPAC1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(4-nitrophenyl)-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine
SMILESCN(c1ccc(N(c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)cc1)c1ccc([N+](=O)[O-])cc1.COc1ccc(N(C)c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2)cc1.COc1cccc(N(C)c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2)c1
InChIInChI=1S/2C38H32N2O.C37H29N3O2/c1-39(35-18-11-21-38(28-35)41-2)33-22-24-34(25-23-33)40(36-19-9-16-31(26-36)29-12-5-3-6-13-29)37-20-10-17-32(27-37)30-14-7-4-8-15-30;1-39(34-23-25-38(41-2)26-24-34)33-19-21-35(22-20-33)40(36-17-9-15-31(27-36)29-11-5-3-6-12-29)37-18-10-16-32(28-37)30-13-7-4-8-14-30;1-38(33-20-24-35(25-21-33)40(41)42)32-18-22-34(23-19-32)39(36-16-8-14-30(26-36)28-10-4-2-5-11-28)37-17-9-15-31(27-37)29-12-6-3-7-13-29/h2*3-28H,1-2H3;2-27H,1H3
InChIKeyGUDXVCDEOMPVOI-UHFFFAOYSA-N
MW1613.03 g/mol
LogP30.70
Rot. Bonds24

About 1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(4-nitrophenyl)-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine

1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(4-nitrophenyl)-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine (PubChem CID 158367114) has the molecular formula C113H93N7O4 and a molecular weight of 1613.03 g/mol. Its IUPAC name is 1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(4-nitrophenyl)-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine.

Molecular Properties

Compound Name1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(4-nitrophenyl)-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine
PubChem CID158367114
Molecular FormulaC113H93N7O4
Molecular Weight1613.03 g/mol
Exact Mass1611.73
IUPAC Name1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(4-nitrophenyl)-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine
SMILESCN(c1ccc(N(c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)cc1)c1ccc([N+](=O)[O-])cc1.COc1ccc(N(C)c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2)cc1.COc1cccc(N(C)c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2)c1
InChIInChI=1S/2C38H32N2O.C37H29N3O2/c1-39(35-18-11-21-38(28-35)41-2)33-22-24-34(25-23-33)40(36-19-9-16-31(26-36)29-12-5-3-6-13-29)37-20-10-17-32(27-37)30-14-7-4-8-15-30;1-39(34-23-25-38(41-2)26-24-34)33-19-21-35(22-20-33)40(36-17-9-15-31(27-36)29-11-5-3-6-12-29)37-18-10-16-32(28-37)30-13-7-4-8-14-30;1-38(33-20-24-35(25-21-33)40(41)42)32-18-22-34(23-19-32)39(36-16-8-14-30(26-36)28-10-4-2-5-11-28)37-17-9-15-31(27-37)29-12-6-3-7-13-29/h2*3-28H,1-2H3;2-27H,1H3
InChIKeyGUDXVCDEOMPVOI-UHFFFAOYSA-N
XLogP30.70
TPSA81.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds24
Heavy Atoms124
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001613.03
LogP ≤ 530.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(4-nitrophenyl)-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(4-nitrophenyl)-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine?
The IUPAC name of 1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(4-nitrophenyl)-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine (CID 158367114) is 1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(4-nitrophenyl)-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine.
What is the SMILES notation for 1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(4-nitrophenyl)-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine?
The canonical SMILES for 1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(4-nitrophenyl)-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine is CN(c1ccc(N(c2cccc(-c3ccccc3)c2)c2cccc(-c3ccccc3)c2)cc1)c1ccc([N+](=O)[O-])cc1.COc1ccc(N(C)c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2)cc1.COc1cccc(N(C)c2ccc(N(c3cccc(-c4ccccc4)c3)c3cccc(-c4ccccc4)c3)cc2)c1.
What is the InChIKey of 1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(4-nitrophenyl)-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine?
The InChIKey is GUDXVCDEOMPVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C38H32N2O.C37H29N3O2/c1-39(35-18-11-21-38(28-35)41-2)33-22-24-34(25-23-33)40(36-19-9-16-31(26-36)29-12-5-3-6-13-29)37-20-10-17-32(27-37)30-14-7-4-8-15-30;1-39(34-23-25-38(41-2)26-24-34)33-19-21-35(22-20-33)40(36-17-9-15-31(27-36)29-11-5-3-6-12-29)37-18-10-16-32(28-37)30-13-7-4-8-14-30;1-38(33-20-24-35(25-21-33)40(41)42)32-18-22-34(23-19-32)39(36-16-8-14-30(26-36)28-10-4-2-5-11-28)37-17-9-15-31(27-37)29-12-6-3-7-13-29/h2*3-28H,1-2H3;2-27H,1H3.
What are the key properties of 1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(4-nitrophenyl)-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine?
1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(4-nitrophenyl)-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine has a molecular weight of 1613.03 g/mol, XLogP of 30.70, 24 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-(4-methoxyphenyl)-1-N-methyl-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine;1-N-methyl-1-N-(4-nitrophenyl)-4-N,4-N-bis(3-phenylphenyl)benzene-1,4-diamine is sourced from PubChem (CID 158367114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).